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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >A VUV photoionization study of the combustion-relevant reaction of the phenyl radical (C _6H _5) with propylene (C _3H _6) in a high temperature chemical reactor
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A VUV photoionization study of the combustion-relevant reaction of the phenyl radical (C _6H _5) with propylene (C _3H _6) in a high temperature chemical reactor

机译：高温化学反应器中苯自由基（C _6H _5）与丙烯（C _3H _6）燃烧相关反应的VUV光电离研究

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摘要

We studied the reaction of phenyl radicals (C _6H _5) with propylene (C _3H _6) exploiting a high temperature chemical reactor under combustion-like conditions (300 Torr, 1200-1500 K). The reaction products were probed in a supersonic beam by utilizing tunable vacuum ultraviolet (VUV) radiation from the Advanced Light Source and recording the photoionization efficiency (PIE) curves at mass-to-charge ratios of m/z = 118 (C _9H _(10) ~+) and m/z = 104 (C _8H _8 ~+). Our results suggest that the methyl and atomic hydrogen losses are the two major reaction pathways with branching ratios of 86 ± 10% and 14 ± 10%. The isomer distributions were probed by fitting the recorded PIE curves with a linear combination of the PIE curves of the individual C _9H _(10) and C _8H _8 isomers. Styrene (C _6H _5C _2H _3) was found to be the exclusive product contributing to m/z = 104 (C _8H _8 ~+), whereas 3-phenylpropene, cis-1-phenylpropene, and 2-phenylpropene with branching ratios of 96 ± 4%, 3 ± 3%, and 1 ± 1% could account for the signal at m/z = 118 (C _9H _(10) ~+). Although searched for carefully, no evidence of the bicyclic indane molecule could be provided. The reaction mechanisms and branching ratios are explained in terms of electronic structure calculations nicely agreeing with a recent crossed molecular beam study on this system.
机译：我们在类似燃烧的条件下（300 Torr，1200-1500 K）利用高温化学反应器研究了苯基自由基（C _6H _5）与丙烯（C _3H _6）的反应。通过使用来自高级光源的可调真空紫外线（VUV）辐射并在m / z = 118（C _9H _（质荷比）下记录光电离效率（PIE）曲线）在超声束中探测反应产物10）〜+）和m / z = 104（C _8H _8〜+）。我们的结果表明，甲基氢原子损失和原子氢损失是两条主要的反应途径，支化比分别为86±10％和14±10％。通过将记录的PIE曲线与各个C _9H _（10）和C _8H _8异构体的PIE曲线进行线性组合，可以探查异构体的分布。发现苯乙烯（C _6H _5C _2H _3）是造成m / z = 104（C _8H _8〜+）的唯一产物，而3-苯基丙烯，顺式-1-苯基丙烯和2-苯基丙烯的支化比为96 ±4％，3±3％和1±1％可以解释m / z = 118（C _9H _（10）〜+）下的信号。尽管进行了仔细的搜索，但无法提供双环茚满分子的证据。通过电子结构计算解释了反应机理和支化比，与最近对该系统的交叉分子束研究相吻合。

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